Tags: Praseodymium cobalt magnesium (4/1/1)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Formation Energy / Atom
-0.074 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

5.98 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
F43m [216]
F 4 2 3
Point Group
Crystal System

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra


Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.


A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
LaMnCrO6 (mvc-10014) 4 0.9682
Ba2Ni2ClF7 (mp-565891) 4 1.1025
BaNb2Bi2O9 (mp-555867) 4 1.0454
Cs2Te(MoO4)3 (mp-624572) 4 1.0366
SrTa2Bi2O9 (mp-556569) 4 1.0467
Hf2Fe (mp-2754) 2 0.9623
Mg2Pd (mp-18316) 2 0.8974
Ti2Ni (mp-1808) 2 0.9851
Zr2Fe (mp-17682) 2 0.9392
SbO2 (mp-22071) 2 0.7420
Nd4MgIr (mp-567342) 3 0.0786
La4CdCo (mp-581510) 3 0.0479
Tb4MgIr (mp-567351) 3 0.0978
La4MgIr (mp-570078) 3 0.0373
La4MgCo (mp-569582) 3 0.0687
K2NaMo(OF)3 (mp-706271) 5 1.2055
Ba2La2Mn(WO6)2 (mp-566048) 5 1.1256
TiTlWO5F (mp-690560) 5 1.2086
Ba2MnNiClF7 (mp-565327) 5 1.1057
TiNbTl(O2F)2 (mp-677378) 5 1.1951
Mn (mp-35) 1 1.3498
Ta (mp-569794) 1 1.1681
Ta (mp-42) 1 1.1552
U (mp-93) 1 1.4137
Ga (mp-567540) 1 1.2955
Ba3LaZnReWO12 (mp-705508) 6 1.4106
H3PbCI3NF3 (mp-977011) 6 1.5428
SbH3CSCl6O (mp-561214) 6 1.6829
Sb4IrC5ClO5F22 (mp-555612) 6 1.6940
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 6 1.6750
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.8737
KV2H2C8N2(OF)5 (mp-743936) 7 1.8104
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.8244
RuH12C4S2N2Cl2O5 (mp-698381) 7 1.9245
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.9125
NaCa3UH16C3SO25F (mp-707264) 8 2.5992
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.3656
FeP2H24C8S4NClO4 (mp-744839) 8 2.4670
CoP2H24C8S4NClO4 (mp-746679) 8 2.4168
GaCoPH18C9NCl2O3 (mp-605176) 8 2.1239
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: Pr_3 Mg_pv Co
Final Energy/Atom
-4.7102 eV
Corrected Energy
-113.0450 eV
-113.0450 eV = -113.0450 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 416986

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)